ChemSpider 2D Image | 3,4,5-Triethoxy-N-(2-phenylethyl)benzamide | C21H27NO4

3,4,5-Triethoxy-N-(2-phenylethyl)benzamide

  • Molecular FormulaC21H27NO4
  • Average mass357.443 Da
  • Monoisotopic mass357.194000 Da
  • ChemSpider ID1131607

More details:






Validated by Experts, Validated by Users, Non-Validated, Removed by Users

3,4,5-Triethoxy-N-(2-phenylethyl)benzamid [German] [ACD/IUPAC Name]
3,4,5-Triethoxy-N-(2-phenylethyl)benzamide [ACD/IUPAC Name]
3,4,5-Triéthoxy-N-(2-phényléthyl)benzamide [French] [ACD/IUPAC Name]
Benzamide, 3,4,5-triethoxy-N-(2-phenylethyl)- [ACD/Index Name]
3,4,5-Triethoxy-N-phenethyl-benzamide
3,4,5-TRIETHOXY-N-PHENETHYLBENZAMIDE
349400-91-5 [RN]
MFCD02106743

Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AN-652/13116185 [DBID]
BIM-0035459.P001 [DBID]
CBMicro_035424 [DBID]
ZINC01188349 [DBID]

    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

    Density: 1.1±0.1 g/cm3
    Boiling Point: 472.7±45.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.2 mmHg at 25°C
    Enthalpy of Vaporization: 73.6±3.0 kJ/mol
    Flash Point: 239.7±28.7 °C
    Index of Refraction: 1.539
    Molar Refractivity: 102.9±0.3 cm3
    #H bond acceptors: 5
    #H bond donors: 1
    #Freely Rotating Bonds: 10
    #Rule of 5 Violations: 0
    ACD/LogP: 3.60
    ACD/LogD (pH 5.5): 3.26
    ACD/BCF (pH 5.5): 177.18
    ACD/KOC (pH 5.5): 1415.86
    ACD/LogD (pH 7.4): 3.26
    ACD/BCF (pH 7.4): 177.18
    ACD/KOC (pH 7.4): 1415.86
    Polar Surface Area: 57 Å2
    Polarizability: 40.8±0.5 10-24cm3
    Surface Tension: 39.1±3.0 dyne/cm
    Molar Volume: 328.5±3.0 cm3

    Predicted data is generated using the US Environmental Protection Agency�s EPISuite™

                            
     Log Octanol-Water Partition Coef (SRC):
        Log Kow (KOWWIN v1.67 estimate) =  4.39
    
     Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
        Boiling Pt (deg C):  507.47  (Adapted Stein & Brown method)
        Melting Pt (deg C):  216.09  (Mean or Weighted MP)
        VP(mm Hg,25 deg C):  1.63E-010  (Modified Grain method)
        Subcooled liquid VP: 1.78E-008 mm Hg (25 deg C, Mod-Grain method)
    
     Water Solubility Estimate from Log Kow (WSKOW v1.41):
        Water Solubility at 25 deg C (mg/L):  1.001
           log Kow used: 4.39 (estimated)
           no-melting pt equation used
    
     Water Sol Estimate from Fragments:
        Wat Sol (v1.01 est) =  0.10907 mg/L
    
     ECOSAR Class Program (ECOSAR v0.99h):
        Class(es) found:
           Neutral Organics
    
     Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
       Bond Method :   2.52E-013  atm-m3/mole
       Group Method:   Incomplete
     Henrys LC [VP/WSol estimate using EPI values]:  7.659E-011 atm-m3/mole
    
     Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
      Log Kow used:  4.39  (KowWin est)
      Log Kaw used:  -10.987  (HenryWin est)
          Log Koa (KOAWIN v1.10 estimate):  15.377
          Log Koa (experimental database):  None
    
     Probability of Rapid Biodegradation (BIOWIN v4.10):
       Biowin1 (Linear Model)         :   1.3660
       Biowin2 (Non-Linear Model)     :   0.9999
     Expert Survey Biodegradation Results:
       Biowin3 (Ultimate Survey Model):   2.1278  (months      )
       Biowin4 (Primary Survey Model) :   3.7052  (days-weeks  )
     MITI Biodegradation Probability:
       Biowin5 (MITI Linear Model)    :   0.5618
       Biowin6 (MITI Non-Linear Model):   0.3901
     Anaerobic Biodegradation Probability:
       Biowin7 (Anaerobic Linear Model):  0.0959
     Ready Biodegradability Prediction:   NO
    
    Hydrocarbon Biodegradation (BioHCwin v1.01):
        Structure incompatible with current estimation method!
    
     Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
      Vapor pressure (liquid/subcooled):  2.37E-006 Pa (1.78E-008 mm Hg)
      Log Koa (Koawin est  ): 15.377
       Kp (particle/gas partition coef. (m3/ug)):
           Mackay model           :  1.26 
           Octanol/air (Koa) model:  585 
       Fraction sorbed to airborne particulates (phi):
           Junge-Pankow model     :  0.979 
           Mackay model           :  0.99 
           Octanol/air (Koa) model:  1 
    
     Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
       Hydroxyl Radicals Reaction:
          OVERALL OH Rate Constant = 121.1932 E-12 cm3/molecule-sec
          Half-Life =     0.088 Days (12-hr day; 1.5E6 OH/cm3)
          Half-Life =     1.059 Hrs
       Ozone Reaction:
          No Ozone Reaction Estimation
       Fraction sorbed to airborne particulates (phi): 0.984 (Junge,Mackay)
        Note: the sorbed fraction may be resistant to atmospheric oxidation
    
     Soil Adsorption Coefficient (PCKOCWIN v1.66):
          Koc    :  5.756E+004
          Log Koc:  4.760 
    
     Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
        Rate constants can NOT be estimated for this structure!
    
     Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
       Log BCF from regression-based method = 2.678 (BCF = 476.6)
           log Kow used: 4.39 (estimated)
    
     Volatilization from Water:
        Henry LC:  2.52E-013 atm-m3/mole  (estimated by Bond SAR Method)
        Half-Life from Model River: 4.393E+009  hours   (1.83E+008 days)
        Half-Life from Model Lake : 4.792E+010  hours   (1.997E+009 days)
    
     Removal In Wastewater Treatment:
        Total removal:              50.14  percent
        Total biodegradation:        0.48  percent
        Total sludge adsorption:    49.66  percent
        Total to Air:                0.00  percent
          (using 10000 hr Bio P,A,S)
    
     Level III Fugacity Model:
               Mass Amount    Half-Life    Emissions
                (percent)        (hr)       (kg/hr)
       Air       8.14e-005       2.12         1000       
       Water     7.91            1.44e+003    1000       
       Soil      86.1            2.88e+003    1000       
       Sediment  6.04            1.3e+004     0          
         Persistence Time: 3.04e+003 hr
    
    
    
    
                        

    Click to predict properties on the Chemicalize site






    Advertisement